2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine

C17H12F3NO2S — CID 23370662

IUPAC2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)nc1
InChIInChI=1S/C17H12F3NO2S/c1-24(22,23)13-6-7-16(21-10-13)15-9-17(19,20)8-14(15)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyPKOIFVTUXAEWMN-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.74
Rot. Bonds3

About 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine

2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine (PubChem CID 23370662) has the molecular formula C17H12F3NO2S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine
PubChem CID23370662
Molecular FormulaC17H12F3NO2S
Molecular Weight351.35 g/mol
Exact Mass351.05
IUPAC Name2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)nc1
InChIInChI=1S/C17H12F3NO2S/c1-24(22,23)13-6-7-16(21-10-13)15-9-17(19,20)8-14(15)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyPKOIFVTUXAEWMN-UHFFFAOYSA-N
XLogP3.74
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine (CID 23370662) is 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(C2=CC(F)(F)C=C2c2ccc(F)cc2)nc1.
What is the InChIKey of 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine?
The InChIKey is PKOIFVTUXAEWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2S/c1-24(22,23)13-6-7-16(21-10-13)15-9-17(19,20)8-14(15)11-2-4-12(18)5-3-11/h2-10H,1H3.
What are the key properties of 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine?
2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine has a molecular weight of 351.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-5-(4-fluorophenyl)cyclopenta-1,4-dien-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 23370662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).